MMsINC Database Search


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MMsINC code: MMs00608075

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)N(CC)C2CCCCC2)c1C

InChI:

InChI=1/C19H24N2O2/c1-3-21(16-12-8-5-9-13-16)19(22)17-14(2)23-20-18(17)15-10-6-4-7-11-15/h4,6-7,10-11,16H,3,5,8-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4342 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -4.57829	SlogP: 4.44482	Reactive groups: 0

Topological Properties
Globularity: 0.175414	Sterimol/B1: 2.3448	Sterimol/B2: 3.87575	Sterimol/B3: 5.87058
Sterimol/B4: 7.72086	Sterimol/L: 13.6236

Surface and Volume Properties
Accessible surface: 544.697	Positive charged surface: 341.176	Negative charged surface: 203.521	Volume: 319.375
Hydrophobic surface: 485.427	Hydrophilic surface: 59.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.